441148 -OEChem-04252411132D 62 63 0 1 0 0 0 0 0999 V2000 8.5991 -2.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 3.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 3.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 23 2 1 6 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 17 4 1 1 0 0 0 4 47 1 0 0 0 0 18 5 1 6 0 0 0 5 48 1 0 0 0 0 19 6 1 6 0 0 0 6 49 1 0 0 0 0 20 7 1 6 0 0 0 7 50 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 24 9 1 1 0 0 0 9 52 1 0 0 0 0 25 10 1 6 0 0 0 10 53 1 0 0 0 0 11 27 1 0 0 0 0 11 55 1 0 0 0 0 12 28 2 0 0 0 0 13 31 2 0 0 0 0 21 14 1 6 0 0 0 14 28 1 0 0 0 0 14 44 1 0 0 0 0 29 15 1 6 0 0 0 15 31 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 1 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 441148 > 1 > 643 > 13 > 11 > 7 > AAADceB7PABAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAHgQQCAAACDz1wAeCCALABgQIAAEQEAAAAAAAAAAAAIGIAAATUAIAgCA3QAAHFgCXAAHwcA8AAAAAAAAAAAACAAAQAACAAAAAAAAAAA== > (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]-3-sulfanyl-propanamide > (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-3-oxanyl]-3-mercaptopropanamide > (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide > (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide > (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-oxan-3-yl]-3-sulfanyl-propanamide > (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methylol-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]-3-mercapto-propionamide > InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1 > MQBCDKMPXVYCGO-MGQAWMCHSA-N > -5.6 > 486.15194557 > C17H30N2O12S > 486.5 > CC(=O)NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O > CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O > 240 > 486.15194557 > 0 > 32 > 10 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 25 10 6 21 14 6 29 15 6 23 2 6 26 27 5 17 4 5 18 5 6 19 6 6 20 7 6 24 9 5 $$$$